[Wien] Chalcopyrite structure

J. Rufinus rufinus at cs.widener.edu
Wed Apr 4 11:02:28 CEST 2007


 Hi all,

 I was trying to set up the chalcopyrite structure of CdGeP,
 with 8 atoms in the primitive cell (2 Cd atoms, 2 Ge atoms
 and 4 P atoms.) The space group 122 was used. I generated
 the structure with 3 inequivalent atoms (Cd, Ge, and P.)
 After putting all the positions of the 3 atoms, Wien gives me
 12 (2 Cd, 2 Ge and 8 P) instead of only 8 atoms. Is this correct?
 Please help. Thanks in advance.

 jeff



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